REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eyn_1_A DATA FIRST_RESID 26 DATA SEQUENCE AGHMEKQQRK TFTAWCNSHL RKAGTQIENI EEDFRDGLKL MLLLEVISGE DATA SEQUENCE RLAKPXXXKM RVHKISNVNK ALDFIASKGV KLXXIGAEEI VDGNVKMTLG DATA SEQUENCE MIWTIILRFA IQDISVEETS AKEGLLLWCQ RKTAPYKNVN IQNFHISWKD DATA SEQUENCE GLGFCALIHR HRPELIDYGK LRKDDPLTNL NTAFDVAEKY LDIPKMLDAE DATA SEQUENCE DIVGTARPDE KAIMTYVSSF YHAFSGAQEF LEPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.590 177.584 0.010 0.000 1.274 26 A CA 0.000 52.042 52.037 0.008 0.000 0.836 26 A CB 0.000 19.006 19.000 0.010 0.000 0.831 27 G N -1.684 107.128 108.800 0.020 0.000 2.570 27 G HA2 0.198 4.147 3.960 -0.018 0.000 0.686 27 G HA3 0.198 4.147 3.960 -0.018 0.000 0.686 27 G C 0.300 175.240 174.900 0.066 0.000 1.257 27 G CA 0.726 45.848 45.100 0.038 0.000 0.846 27 G HN 1.970 nan 8.290 nan 0.000 0.627 28 H N 0.561 119.614 119.070 -0.030 0.000 2.353 28 H HA -0.076 4.470 4.556 -0.018 0.000 0.300 28 H C 2.689 177.984 175.328 -0.055 0.000 1.090 28 H CA 1.852 57.879 56.048 -0.035 0.000 1.327 28 H CB 0.131 29.878 29.762 -0.025 0.000 1.383 28 H HN 0.531 nan 8.280 nan 0.000 0.508 29 M N 0.624 120.143 119.600 -0.135 0.000 2.086 29 M HA -0.180 4.290 4.480 -0.018 0.000 0.261 29 M C 2.393 178.568 176.300 -0.209 0.000 1.067 29 M CA 2.041 57.200 55.300 -0.234 0.000 1.116 29 M CB -0.124 32.386 32.600 -0.150 0.000 1.348 29 M HN 0.341 nan 8.290 nan 0.000 0.407 30 E N 0.375 120.502 120.200 -0.122 0.000 2.077 30 E HA -0.285 4.054 4.350 -0.018 0.000 0.193 30 E C 2.024 178.550 176.600 -0.123 0.000 0.989 30 E CA 1.587 57.922 56.400 -0.109 0.000 0.800 30 E CB -0.151 29.520 29.700 -0.048 0.000 0.746 30 E HN 0.548 nan 8.360 nan 0.000 0.452 31 K N 0.204 120.553 120.400 -0.085 0.000 2.032 31 K HA -0.241 4.068 4.320 -0.018 0.000 0.209 31 K C 2.246 178.774 176.600 -0.121 0.000 1.048 31 K CA 1.951 58.199 56.287 -0.064 0.000 0.927 31 K CB -0.009 32.495 32.500 0.008 0.000 0.712 31 K HN 0.194 nan 8.250 nan 0.000 0.441 32 Q N 0.024 119.709 119.800 -0.191 0.000 2.079 32 Q HA -0.176 4.153 4.340 -0.018 0.000 0.200 32 Q C 2.279 178.081 176.000 -0.330 0.000 0.974 32 Q CA 1.564 57.223 55.803 -0.240 0.000 0.840 32 Q CB 0.003 28.552 28.738 -0.314 0.000 0.898 32 Q HN 0.443 nan 8.270 nan 0.000 0.430 33 Q N 0.263 119.794 119.800 -0.449 0.000 2.119 33 Q HA -0.104 4.225 4.340 -0.018 0.000 0.201 33 Q C 2.114 177.752 176.000 -0.604 0.000 0.972 33 Q CA 0.858 56.157 55.803 -0.840 0.000 0.847 33 Q CB -0.033 28.182 28.738 -0.872 0.000 0.903 33 Q HN 0.282 nan 8.270 nan 0.000 0.433 34 R N 0.785 121.124 120.500 -0.268 0.000 2.081 34 R HA -0.139 4.191 4.340 -0.018 0.000 0.235 34 R C 2.312 178.582 176.300 -0.049 0.000 1.131 34 R CA 1.306 57.353 56.100 -0.088 0.000 0.960 34 R CB -0.160 30.115 30.300 -0.043 0.000 0.856 34 R HN 0.131 nan 8.270 nan 0.000 0.436 35 K N 0.067 120.411 120.400 -0.094 0.000 2.001 35 K HA -0.106 4.204 4.320 -0.018 0.000 0.208 35 K C 1.878 178.461 176.600 -0.027 0.000 1.048 35 K CA 1.859 58.110 56.287 -0.061 0.000 0.932 35 K CB -0.024 32.422 32.500 -0.090 0.000 0.715 35 K HN 0.037 nan 8.250 nan 0.000 0.437 36 T N 1.134 115.644 114.554 -0.073 0.000 2.708 36 T HA -0.099 4.240 4.350 -0.018 0.000 0.266 36 T C 1.626 176.526 174.700 0.332 0.000 1.037 36 T CA 1.306 63.438 62.100 0.052 0.000 1.146 36 T CB -0.276 68.588 68.868 -0.008 0.000 0.865 36 T HN 0.113 nan 8.240 nan 0.000 0.435 37 F N 1.998 122.027 119.950 0.132 0.000 2.134 37 F HA -0.063 4.453 4.527 -0.019 0.000 0.299 37 F C 2.822 178.792 175.800 0.283 0.000 1.097 37 F CA 0.627 58.758 58.000 0.218 0.000 1.264 37 F CB -1.903 37.206 39.000 0.181 0.000 1.001 37 F HN 0.151 nan 8.300 nan 0.000 0.479 38 T N 0.338 115.114 114.554 0.371 0.000 2.708 38 T HA -0.158 4.181 4.350 -0.018 0.000 0.266 38 T C 2.313 177.138 174.700 0.208 0.000 1.037 38 T CA 1.569 63.818 62.100 0.248 0.000 1.146 38 T CB -0.688 68.253 68.868 0.122 0.000 0.865 38 T HN 0.252 nan 8.240 nan 0.000 0.435 39 A N 0.282 123.209 122.820 0.179 0.000 1.902 39 A HA -0.113 4.197 4.320 -0.018 0.000 0.217 39 A C 2.064 179.745 177.584 0.161 0.000 1.181 39 A CA 1.589 53.697 52.037 0.119 0.000 0.623 39 A CB -1.135 17.910 19.000 0.074 0.000 0.818 39 A HN 0.718 nan 8.150 nan 0.000 0.443 40 W N 0.119 121.487 121.300 0.113 0.000 2.355 40 W HA -0.222 4.431 4.660 -0.011 0.000 0.309 40 W C 2.344 178.933 176.519 0.117 0.000 1.206 40 W CA 1.899 59.313 57.345 0.116 0.000 1.284 40 W CB -0.638 28.938 29.460 0.193 0.000 1.145 40 W HN 0.354 nan 8.180 nan 0.000 0.502 41 C N 1.044 120.579 119.300 0.392 0.000 2.413 41 C HA -0.234 4.215 4.460 -0.018 0.000 0.276 41 C C 2.369 177.341 174.990 -0.031 0.000 1.248 41 C CA 1.563 60.704 59.018 0.206 0.000 1.742 41 C CB -1.568 26.429 27.740 0.428 0.000 2.017 41 C HN 0.416 nan 8.230 nan 0.000 0.481 42 N N 1.129 119.816 118.700 -0.021 0.000 2.381 42 N HA -0.082 4.647 4.740 -0.018 0.000 0.182 42 N C 1.900 177.291 175.510 -0.199 0.000 1.025 42 N CA 1.479 54.477 53.050 -0.087 0.000 0.888 42 N CB -0.439 38.017 38.487 -0.051 0.000 0.965 42 N HN 0.716 nan 8.380 nan 0.000 0.438 43 S N -0.712 114.786 115.700 -0.337 0.000 2.447 43 S HA -0.075 4.384 4.470 -0.018 0.000 0.233 43 S C 1.435 175.642 174.600 -0.656 0.000 1.006 43 S CA 0.876 58.778 58.200 -0.496 0.000 0.957 43 S CB -0.270 62.553 63.200 -0.628 0.000 0.773 43 S HN 0.456 nan 8.310 nan 0.000 0.507 44 H N 0.233 119.083 119.070 -0.366 0.000 2.460 44 H HA 0.421 4.966 4.556 -0.018 0.000 0.297 44 H C 1.913 177.108 175.328 -0.223 0.000 1.023 44 H CA 0.559 56.407 56.048 -0.335 0.000 1.321 44 H CB -0.040 29.429 29.762 -0.488 0.000 1.455 44 H HN 0.170 nan 8.280 nan 0.000 0.539 45 L N 1.396 122.567 121.223 -0.086 0.000 2.131 45 L HA -0.179 4.150 4.340 -0.018 0.000 0.210 45 L C 2.472 179.295 176.870 -0.078 0.000 1.092 45 L CA 1.284 56.085 54.840 -0.065 0.000 0.759 45 L CB -0.291 41.746 42.059 -0.037 0.000 0.903 45 L HN 0.388 nan 8.230 nan 0.000 0.435 46 R N 0.618 121.059 120.500 -0.098 0.000 2.200 46 R HA -0.196 4.134 4.340 -0.018 0.000 0.234 46 R C 1.821 178.073 176.300 -0.081 0.000 1.127 46 R CA 1.292 57.339 56.100 -0.089 0.000 0.989 46 R CB -0.439 29.799 30.300 -0.103 0.000 0.869 46 R HN 0.330 nan 8.270 nan 0.000 0.459 47 K N 0.676 121.026 120.400 -0.083 0.000 2.217 47 K HA 0.031 4.341 4.320 -0.018 0.000 0.202 47 K C 1.645 178.205 176.600 -0.067 0.000 1.051 47 K CA 1.166 57.412 56.287 -0.069 0.000 0.952 47 K CB 0.131 32.595 32.500 -0.060 0.000 0.736 47 K HN 0.290 nan 8.250 nan 0.000 0.453 48 A N 0.604 123.381 122.820 -0.072 0.000 2.415 48 A HA 0.310 4.619 4.320 -0.018 0.000 0.248 48 A C 1.093 178.640 177.584 -0.062 0.000 1.299 48 A CA 0.391 52.385 52.037 -0.072 0.000 0.899 48 A CB -0.338 18.613 19.000 -0.082 0.000 0.997 48 A HN 0.351 nan 8.150 nan 0.000 0.506 49 G N -1.257 107.508 108.800 -0.058 0.000 2.160 49 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.251 49 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.251 49 G C 0.306 175.175 174.900 -0.051 0.000 1.008 49 G CA 0.942 46.010 45.100 -0.052 0.000 0.724 49 G HN 1.248 nan 8.290 nan 0.000 0.514 50 T N -1.868 112.653 114.554 -0.055 0.000 2.671 50 T HA 0.721 5.060 4.350 -0.018 0.000 0.300 50 T C -1.133 173.533 174.700 -0.058 0.000 1.238 50 T CA 0.215 62.283 62.100 -0.053 0.000 1.020 50 T CB 1.774 70.612 68.868 -0.050 0.000 1.503 50 T HN 0.529 nan 8.240 nan 0.000 0.497 51 Q N 0.238 120.001 119.800 -0.061 0.000 2.702 51 Q HA 0.501 4.830 4.340 -0.018 0.000 0.289 51 Q C -1.218 174.727 176.000 -0.091 0.000 0.923 51 Q CA -0.817 54.946 55.803 -0.067 0.000 0.787 51 Q CB 2.003 30.703 28.738 -0.064 0.000 1.476 51 Q HN 0.818 nan 8.270 nan 0.000 0.402 52 I N -1.832 118.668 120.570 -0.117 0.000 2.664 52 I HA 0.449 4.609 4.170 -0.018 0.000 0.308 52 I C 0.554 176.596 176.117 -0.126 0.000 0.984 52 I CA -0.269 60.919 61.300 -0.187 0.000 1.213 52 I CB 1.192 38.975 38.000 -0.362 0.000 1.379 52 I HN 0.849 nan 8.210 nan 0.000 0.501 53 E N 1.861 121.987 120.200 -0.123 0.000 2.606 53 E HA 0.194 4.533 4.350 -0.018 0.000 0.224 53 E C -0.482 176.076 176.600 -0.070 0.000 0.930 53 E CA -0.301 56.052 56.400 -0.079 0.000 1.125 53 E CB 0.515 30.176 29.700 -0.065 0.000 1.123 53 E HN 0.672 nan 8.360 nan 0.000 0.522 54 N N 1.192 119.835 118.700 -0.096 0.000 2.699 54 N HA 0.116 4.845 4.740 -0.018 0.000 0.271 54 N C -0.335 175.120 175.510 -0.092 0.000 1.216 54 N CA -0.323 52.686 53.050 -0.068 0.000 0.844 54 N CB 1.375 39.830 38.487 -0.053 0.000 1.462 54 N HN 0.218 nan 8.380 nan 0.000 0.555 55 I N 1.759 122.299 120.570 -0.049 0.000 2.567 55 I HA -0.102 4.057 4.170 -0.018 0.000 0.257 55 I C 1.689 177.839 176.117 0.054 0.000 1.184 55 I CA 1.167 62.460 61.300 -0.012 0.000 1.451 55 I CB 0.317 38.394 38.000 0.128 0.000 1.089 55 I HN 0.607 nan 8.210 nan 0.000 0.441 56 E N 0.293 120.514 120.200 0.036 0.000 2.427 56 E HA -0.158 4.182 4.350 -0.018 0.000 0.196 56 E C 1.359 177.982 176.600 0.038 0.000 1.028 56 E CA 0.718 57.150 56.400 0.053 0.000 0.864 56 E CB 0.330 30.051 29.700 0.035 0.000 0.813 56 E HN 0.562 nan 8.360 nan 0.000 0.514 57 E N -0.225 119.974 120.200 -0.003 0.000 2.399 57 E HA -0.013 4.327 4.350 -0.018 0.000 0.206 57 E C 0.935 177.508 176.600 -0.045 0.000 0.812 57 E CA 0.047 56.440 56.400 -0.011 0.000 1.138 57 E CB 0.094 29.780 29.700 -0.022 0.000 1.140 57 E HN 0.151 nan 8.360 nan 0.000 0.536 58 D N 0.310 120.622 120.400 -0.147 0.000 2.392 58 D HA -0.017 4.612 4.640 -0.018 0.000 0.228 58 D C 0.830 176.967 176.300 -0.272 0.000 1.003 58 D CA 0.574 54.426 54.000 -0.246 0.000 0.917 58 D CB -0.194 40.389 40.800 -0.362 0.000 0.890 58 D HN 0.187 nan 8.370 nan 0.000 0.532 59 F N -0.453 119.513 119.950 0.026 0.000 2.706 59 F HA 0.239 4.755 4.527 -0.018 0.000 0.308 59 F C 2.036 177.849 175.800 0.023 0.000 1.095 59 F CA -0.531 57.484 58.000 0.025 0.000 1.244 59 F CB 0.545 39.568 39.000 0.038 0.000 1.063 59 F HN -0.242 nan 8.300 nan 0.000 0.582 60 R N 0.781 121.381 120.500 0.167 0.000 2.127 60 R HA -0.179 4.150 4.340 -0.018 0.000 0.238 60 R C 1.273 177.626 176.300 0.090 0.000 1.134 60 R CA 1.772 57.938 56.100 0.110 0.000 0.975 60 R CB -0.442 29.900 30.300 0.070 0.000 0.865 60 R HN 0.317 nan 8.270 nan 0.000 0.447 61 D N -1.319 119.130 120.400 0.082 0.000 2.349 61 D HA 0.057 4.687 4.640 -0.018 0.000 0.214 61 D C 1.172 177.517 176.300 0.075 0.000 1.063 61 D CA 0.638 54.677 54.000 0.066 0.000 0.847 61 D CB 0.250 41.076 40.800 0.043 0.000 0.933 61 D HN 0.213 nan 8.370 nan 0.000 0.513 62 G N 0.746 109.611 108.800 0.107 0.000 2.238 62 G HA2 -0.412 3.537 3.960 -0.018 0.000 0.270 62 G HA3 -0.412 3.537 3.960 -0.018 0.000 0.270 62 G C 1.130 176.078 174.900 0.081 0.000 0.977 62 G CA 0.865 46.024 45.100 0.098 0.000 0.639 62 G HN 0.447 nan 8.290 nan 0.000 0.544 63 L N -0.290 120.973 121.223 0.068 0.000 2.017 63 L HA -0.024 4.305 4.340 -0.018 0.000 0.208 63 L C 2.959 179.859 176.870 0.050 0.000 1.073 63 L CA 2.033 56.894 54.840 0.036 0.000 0.745 63 L CB -0.435 41.633 42.059 0.015 0.000 0.894 63 L HN 0.232 nan 8.230 nan 0.000 0.432 64 K N -0.338 120.127 120.400 0.108 0.000 2.288 64 K HA -0.136 4.173 4.320 -0.018 0.000 0.201 64 K C 1.970 178.728 176.600 0.264 0.000 1.048 64 K CA 0.762 57.141 56.287 0.152 0.000 0.956 64 K CB -0.099 32.465 32.500 0.105 0.000 0.746 64 K HN 0.121 nan 8.250 nan 0.000 0.461 65 L N 1.050 122.433 121.223 0.266 0.000 2.072 65 L HA -0.054 4.275 4.340 -0.018 0.000 0.205 65 L C 2.072 178.905 176.870 -0.062 0.000 1.079 65 L CA 1.512 56.361 54.840 0.015 0.000 0.752 65 L CB -0.225 41.783 42.059 -0.084 0.000 0.906 65 L HN 0.104 nan 8.230 nan 0.000 0.436 66 M N -1.567 118.006 119.600 -0.045 0.000 2.132 66 M HA -0.173 4.296 4.480 -0.018 0.000 0.263 66 M C 2.049 178.252 176.300 -0.162 0.000 1.065 66 M CA 1.419 56.649 55.300 -0.117 0.000 1.122 66 M CB -0.434 32.112 32.600 -0.090 0.000 1.365 66 M HN 0.330 nan 8.290 nan 0.000 0.411 67 L N 0.569 121.733 121.223 -0.099 0.000 2.083 67 L HA -0.139 4.190 4.340 -0.018 0.000 0.209 67 L C 2.117 178.902 176.870 -0.142 0.000 1.083 67 L CA 1.574 56.346 54.840 -0.114 0.000 0.752 67 L CB -0.807 41.215 42.059 -0.063 0.000 0.899 67 L HN 0.232 nan 8.230 nan 0.000 0.433 68 L N -0.959 120.204 121.223 -0.101 0.000 2.017 68 L HA -0.171 4.158 4.340 -0.018 0.000 0.208 68 L C 2.301 179.016 176.870 -0.259 0.000 1.073 68 L CA 1.796 56.560 54.840 -0.126 0.000 0.745 68 L CB -0.590 41.450 42.059 -0.031 0.000 0.894 68 L HN 0.274 nan 8.230 nan 0.000 0.432 69 L N -0.643 120.397 121.223 -0.305 0.000 2.046 69 L HA -0.201 4.128 4.340 -0.018 0.000 0.208 69 L C 2.547 179.112 176.870 -0.508 0.000 1.077 69 L CA 1.504 56.076 54.840 -0.447 0.000 0.747 69 L CB -0.663 41.156 42.059 -0.399 0.000 0.896 69 L HN 0.363 nan 8.230 nan 0.000 0.432 70 E N -0.404 119.520 120.200 -0.461 0.000 2.110 70 E HA -0.177 4.163 4.350 -0.018 0.000 0.193 70 E C 2.288 178.660 176.600 -0.381 0.000 0.988 70 E CA 1.203 57.343 56.400 -0.432 0.000 0.804 70 E CB -0.052 29.444 29.700 -0.340 0.000 0.745 70 E HN 0.292 nan 8.360 nan 0.000 0.458 71 V N 2.212 121.931 119.914 -0.326 0.000 2.307 71 V HA -0.226 3.883 4.120 -0.018 0.000 0.245 71 V C 2.397 178.275 176.094 -0.361 0.000 1.045 71 V CA 1.846 63.964 62.300 -0.304 0.000 1.024 71 V CB -0.536 31.163 31.823 -0.207 0.000 0.651 71 V HN 0.379 nan 8.190 nan 0.000 0.449 72 I N -0.566 119.776 120.570 -0.381 0.000 3.251 72 I HA 0.004 4.163 4.170 -0.018 0.000 0.277 72 I C 2.070 178.084 176.117 -0.172 0.000 1.268 72 I CA 1.401 62.495 61.300 -0.344 0.000 1.449 72 I CB -0.280 37.447 38.000 -0.454 0.000 1.083 72 I HN 0.366 nan 8.210 nan 0.000 0.464 73 S N 0.190 115.744 115.700 -0.242 0.000 2.506 73 S HA 0.372 4.831 4.470 -0.018 0.000 0.219 73 S C 1.779 176.219 174.600 -0.266 0.000 1.031 73 S CA 0.427 58.619 58.200 -0.014 0.000 0.911 73 S CB 0.308 63.638 63.200 0.217 0.000 0.812 73 S HN 0.696 nan 8.310 nan 0.000 0.497 74 G N 1.107 109.502 108.800 -0.676 0.000 2.162 74 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.260 74 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.260 74 G C -0.164 174.534 174.900 -0.337 0.000 0.976 74 G CA 0.530 45.105 45.100 -0.876 0.000 0.655 74 G HN 0.632 nan 8.290 nan 0.000 0.533 75 E N -0.602 119.471 120.200 -0.211 0.000 2.254 75 E HA 0.649 4.989 4.350 -0.018 0.000 0.261 75 E C 0.350 176.825 176.600 -0.208 0.000 1.051 75 E CA -0.920 55.417 56.400 -0.105 0.000 0.902 75 E CB 0.956 30.713 29.700 0.096 0.000 1.168 75 E HN 0.254 nan 8.360 nan 0.000 0.423 76 R N 1.154 121.570 120.500 -0.141 0.000 2.295 76 R HA 0.312 4.642 4.340 -0.018 0.000 0.324 76 R C -0.816 175.381 176.300 -0.172 0.000 0.968 76 R CA -0.623 55.380 56.100 -0.160 0.000 0.837 76 R CB 0.597 30.843 30.300 -0.091 0.000 1.133 76 R HN 0.209 nan 8.270 nan 0.000 0.450 77 L N 1.698 122.769 121.223 -0.254 0.000 2.488 77 L HA 0.445 4.774 4.340 -0.018 0.000 0.249 77 L C 0.663 177.472 176.870 -0.101 0.000 1.151 77 L CA -0.081 54.629 54.840 -0.216 0.000 0.806 77 L CB 0.536 42.405 42.059 -0.317 0.000 1.261 77 L HN 0.667 nan 8.230 nan 0.000 0.484 78 A N 0.165 122.953 122.820 -0.053 0.000 2.425 78 A HA 0.209 4.518 4.320 -0.018 0.000 0.242 78 A C -0.007 177.553 177.584 -0.040 0.000 1.077 78 A CA -0.296 51.724 52.037 -0.028 0.000 0.781 78 A CB -0.316 18.682 19.000 -0.003 0.000 1.020 78 A HN 0.618 nan 8.150 nan 0.000 0.494 79 K N 2.545 122.927 120.400 -0.030 0.000 2.451 79 K HA 0.191 4.500 4.320 -0.018 0.000 0.280 79 K C -2.037 174.550 176.600 -0.021 0.000 1.020 79 K CA -0.838 55.431 56.287 -0.030 0.000 1.008 79 K CB 0.052 32.539 32.500 -0.022 0.000 0.917 79 K HN 0.599 nan 8.250 nan 0.000 0.478 85 M N -0.566 119.156 119.600 0.203 0.000 3.299 85 M HA 0.731 5.200 4.480 -0.018 0.000 0.340 85 M C 0.951 177.341 176.300 0.151 0.000 1.502 85 M CA 0.172 55.612 55.300 0.235 0.000 0.805 85 M CB 0.341 33.183 32.600 0.402 0.000 2.226 85 M HN 0.061 nan 8.290 nan 0.000 0.460 86 R N 0.253 120.800 120.500 0.080 0.000 2.052 86 R HA 0.130 4.459 4.340 -0.018 0.000 0.224 86 R C 1.916 178.213 176.300 -0.004 0.000 1.165 86 R CA 2.035 58.152 56.100 0.029 0.000 0.939 86 R CB -0.654 29.650 30.300 0.007 0.000 0.834 86 R HN 0.662 nan 8.270 nan 0.000 0.435 87 V N 1.756 121.618 119.914 -0.087 0.000 3.078 87 V HA -0.163 3.946 4.120 -0.018 0.000 0.265 87 V C 2.191 178.205 176.094 -0.133 0.000 1.122 87 V CA 1.268 63.493 62.300 -0.125 0.000 1.141 87 V CB -0.776 30.941 31.823 -0.178 0.000 0.735 87 V HN 0.348 nan 8.190 nan 0.000 0.498 88 H N 0.493 119.567 119.070 0.006 0.000 2.363 88 H HA -0.006 4.539 4.556 -0.017 0.000 0.301 88 H C 2.282 177.615 175.328 0.008 0.000 1.074 88 H CA 1.231 57.282 56.048 0.005 0.000 1.354 88 H CB 0.147 29.910 29.762 0.003 0.000 1.397 88 H HN 0.433 nan 8.280 nan 0.000 0.516 89 K N 0.371 120.847 120.400 0.127 0.000 2.062 89 K HA -0.010 4.300 4.320 -0.018 0.000 0.205 89 K C 2.305 178.937 176.600 0.054 0.000 1.051 89 K CA 0.638 56.974 56.287 0.080 0.000 0.941 89 K CB 0.131 32.672 32.500 0.068 0.000 0.719 89 K HN 0.145 nan 8.250 nan 0.000 0.440 90 I N 0.677 121.267 120.570 0.034 0.000 2.226 90 I HA -0.288 3.871 4.170 -0.018 0.000 0.245 90 I C 2.622 178.750 176.117 0.017 0.000 1.100 90 I CA 0.952 62.263 61.300 0.018 0.000 1.374 90 I CB -0.286 37.713 38.000 -0.001 0.000 1.057 90 I HN 0.157 nan 8.210 nan 0.000 0.413 91 S N 1.087 116.796 115.700 0.015 0.000 2.356 91 S HA -0.178 4.281 4.470 -0.018 0.000 0.223 91 S C 1.862 176.479 174.600 0.028 0.000 1.032 91 S CA 1.681 59.891 58.200 0.018 0.000 1.005 91 S CB -0.255 62.959 63.200 0.023 0.000 0.867 91 S HN 0.414 nan 8.310 nan 0.000 0.449 92 N N 1.057 119.780 118.700 0.039 0.000 2.120 92 N HA -0.052 4.677 4.740 -0.018 0.000 0.188 92 N C 1.827 177.353 175.510 0.026 0.000 1.024 92 N CA 1.376 54.446 53.050 0.032 0.000 0.852 92 N CB -0.850 37.660 38.487 0.039 0.000 1.003 92 N HN 0.287 nan 8.380 nan 0.000 0.424 93 V N 2.151 122.084 119.914 0.032 0.000 2.343 93 V HA -0.170 3.940 4.120 -0.018 0.000 0.247 93 V C 1.989 178.095 176.094 0.021 0.000 1.051 93 V CA 1.303 63.619 62.300 0.027 0.000 1.036 93 V CB -0.503 31.340 31.823 0.033 0.000 0.654 93 V HN 0.296 nan 8.190 nan 0.000 0.451 94 N N 0.249 118.962 118.700 0.021 0.000 2.223 94 N HA -0.142 4.587 4.740 -0.018 0.000 0.185 94 N C 1.827 177.353 175.510 0.028 0.000 1.016 94 N CA 1.206 54.268 53.050 0.020 0.000 0.863 94 N CB -0.206 38.290 38.487 0.015 0.000 0.983 94 N HN 0.537 nan 8.380 nan 0.000 0.429 95 K N 0.594 121.009 120.400 0.026 0.000 2.097 95 K HA 0.021 4.330 4.320 -0.018 0.000 0.205 95 K C 2.025 178.654 176.600 0.050 0.000 1.050 95 K CA 1.073 57.379 56.287 0.031 0.000 0.938 95 K CB -0.029 32.478 32.500 0.012 0.000 0.718 95 K HN 0.102 nan 8.250 nan 0.000 0.442 96 A N 1.095 123.935 122.820 0.033 0.000 1.898 96 A HA -0.123 4.186 4.320 -0.018 0.000 0.216 96 A C 2.007 179.644 177.584 0.089 0.000 1.181 96 A CA 1.186 53.249 52.037 0.044 0.000 0.620 96 A CB -0.413 18.582 19.000 -0.007 0.000 0.819 96 A HN 0.081 nan 8.150 nan 0.000 0.442 97 L N 0.347 121.601 121.223 0.051 0.000 2.083 97 L HA -0.162 4.167 4.340 -0.018 0.000 0.209 97 L C 1.872 178.774 176.870 0.053 0.000 1.083 97 L CA 1.830 56.695 54.840 0.042 0.000 0.752 97 L CB -0.759 41.312 42.059 0.020 0.000 0.899 97 L HN 0.316 nan 8.230 nan 0.000 0.433 98 D N -1.127 119.313 120.400 0.067 0.000 2.097 98 D HA -0.243 4.387 4.640 -0.018 0.000 0.195 98 D C 2.085 178.440 176.300 0.092 0.000 0.989 98 D CA 1.162 55.201 54.000 0.065 0.000 0.827 98 D CB -0.262 40.580 40.800 0.070 0.000 0.966 98 D HN 0.249 nan 8.370 nan 0.000 0.456 99 F N 1.601 121.551 119.950 -0.000 0.000 2.102 99 F HA -0.180 4.337 4.527 -0.016 0.000 0.298 99 F C 2.101 177.933 175.800 0.054 0.000 1.105 99 F CA 0.972 58.981 58.000 0.016 0.000 1.239 99 F CB -0.155 38.842 39.000 -0.004 0.000 0.991 99 F HN -0.158 nan 8.300 nan 0.000 0.474 100 I N 0.928 121.527 120.570 0.048 0.000 2.163 100 I HA -0.304 3.855 4.170 -0.018 0.000 0.243 100 I C 2.767 178.817 176.117 -0.113 0.000 1.085 100 I CA 1.549 62.846 61.300 -0.005 0.000 1.347 100 I CB -2.288 35.750 38.000 0.063 0.000 1.044 100 I HN 0.244 nan 8.210 nan 0.000 0.408 101 A N 1.167 123.942 122.820 -0.075 0.000 1.908 101 A HA -0.206 4.103 4.320 -0.018 0.000 0.218 101 A C 2.466 179.977 177.584 -0.122 0.000 1.181 101 A CA 2.305 54.292 52.037 -0.083 0.000 0.627 101 A CB -0.908 18.066 19.000 -0.043 0.000 0.818 101 A HN 0.581 nan 8.150 nan 0.000 0.445 102 S N -1.074 114.534 115.700 -0.154 0.000 2.507 102 S HA -0.030 4.430 4.470 -0.018 0.000 0.235 102 S C 1.205 175.664 174.600 -0.236 0.000 0.988 102 S CA 1.086 59.185 58.200 -0.168 0.000 0.944 102 S CB -0.067 63.042 63.200 -0.152 0.000 0.762 102 S HN 0.385 nan 8.310 nan 0.000 0.526 103 K N 0.715 120.932 120.400 -0.305 0.000 2.397 103 K HA 0.334 4.643 4.320 -0.018 0.000 0.202 103 K C 1.215 177.653 176.600 -0.270 0.000 1.022 103 K CA 0.428 56.515 56.287 -0.332 0.000 1.141 103 K CB -0.052 32.172 32.500 -0.459 0.000 0.857 103 K HN 0.530 nan 8.250 nan 0.000 0.514 104 G N 0.949 109.632 108.800 -0.196 0.000 2.143 104 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.249 104 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.249 104 G C 0.084 174.894 174.900 -0.151 0.000 0.981 104 G CA 0.157 45.162 45.100 -0.157 0.000 0.665 104 G HN 0.120 nan 8.290 nan 0.000 0.528 105 V N 0.746 120.567 119.914 -0.156 0.000 2.498 105 V HA 0.610 4.720 4.120 -0.018 0.000 0.279 105 V C 1.823 177.867 176.094 -0.084 0.000 1.048 105 V CA 0.698 62.920 62.300 -0.130 0.000 0.967 105 V CB 0.607 32.354 31.823 -0.127 0.000 0.988 105 V HN 0.876 nan 8.190 nan 0.000 0.473 106 K N 4.239 124.598 120.400 -0.069 0.000 2.101 106 K HA 0.207 4.516 4.320 -0.018 0.000 0.232 106 K C 0.994 177.575 176.600 -0.032 0.000 0.906 106 K CA 3.784 60.045 56.287 -0.043 0.000 1.044 106 K CB -1.393 31.089 32.500 -0.029 0.000 0.641 106 K HN 2.448 nan 8.250 nan 0.000 0.636 111 G N -0.832 107.979 108.800 0.018 0.000 2.638 111 G HA2 0.779 4.728 3.960 -0.018 0.000 0.302 111 G HA3 0.779 4.728 3.960 -0.018 0.000 0.302 111 G C 0.531 175.442 174.900 0.018 0.000 1.365 111 G CA 0.561 45.671 45.100 0.016 0.000 0.987 111 G HN 2.406 nan 8.290 nan 0.000 0.495 112 A N 1.190 124.019 122.820 0.016 0.000 1.908 112 A HA -0.032 4.278 4.320 -0.018 0.000 0.218 112 A C 2.103 179.701 177.584 0.023 0.000 1.181 112 A CA 1.937 53.985 52.037 0.018 0.000 0.627 112 A CB -0.258 18.750 19.000 0.015 0.000 0.818 112 A HN 0.573 nan 8.150 nan 0.000 0.445 113 E N 0.320 120.531 120.200 0.019 0.000 2.058 113 E HA -0.184 4.155 4.350 -0.018 0.000 0.194 113 E C 1.893 178.509 176.600 0.027 0.000 0.997 113 E CA 1.286 57.699 56.400 0.020 0.000 0.801 113 E CB -0.442 29.267 29.700 0.015 0.000 0.746 113 E HN 0.650 nan 8.360 nan 0.000 0.450 114 E N 0.509 120.726 120.200 0.028 0.000 2.153 114 E HA -0.132 4.207 4.350 -0.018 0.000 0.194 114 E C 2.174 178.800 176.600 0.044 0.000 0.988 114 E CA 0.483 56.903 56.400 0.034 0.000 0.811 114 E CB -0.141 29.578 29.700 0.033 0.000 0.746 114 E HN 0.253 nan 8.360 nan 0.000 0.466 115 I N 0.713 121.311 120.570 0.046 0.000 2.202 115 I HA -0.178 3.981 4.170 -0.018 0.000 0.242 115 I C 2.527 178.686 176.117 0.069 0.000 1.091 115 I CA 0.725 62.062 61.300 0.063 0.000 1.368 115 I CB -1.265 36.767 38.000 0.053 0.000 1.058 115 I HN -0.072 nan 8.210 nan 0.000 0.410 116 V N 1.191 121.138 119.914 0.055 0.000 2.469 116 V HA -0.239 3.870 4.120 -0.018 0.000 0.251 116 V C 1.702 177.824 176.094 0.048 0.000 1.064 116 V CA 1.693 64.025 62.300 0.053 0.000 1.066 116 V CB -0.691 31.156 31.823 0.041 0.000 0.667 116 V HN 0.356 nan 8.190 nan 0.000 0.461 117 D N -0.020 120.406 120.400 0.043 0.000 2.349 117 D HA 0.155 4.784 4.640 -0.018 0.000 0.224 117 D C 1.690 178.015 176.300 0.042 0.000 1.029 117 D CA 1.026 55.049 54.000 0.037 0.000 0.879 117 D CB 0.250 41.069 40.800 0.031 0.000 0.906 117 D HN 0.526 nan 8.370 nan 0.000 0.528 118 G N 1.959 110.792 108.800 0.055 0.000 2.182 118 G HA2 -0.290 3.659 3.960 -0.018 0.000 0.248 118 G HA3 -0.290 3.659 3.960 -0.018 0.000 0.248 118 G C 0.154 175.089 174.900 0.059 0.000 1.042 118 G CA -0.203 44.934 45.100 0.061 0.000 0.775 118 G HN 0.310 nan 8.290 nan 0.000 0.501 119 N N 0.479 119.214 118.700 0.058 0.000 2.416 119 N HA 0.217 4.946 4.740 -0.018 0.000 0.271 119 N C 1.747 177.297 175.510 0.067 0.000 1.245 119 N CA 0.579 53.661 53.050 0.053 0.000 0.940 119 N CB 1.064 39.580 38.487 0.048 0.000 1.175 119 N HN 0.091 nan 8.380 nan 0.000 0.483 120 V N 5.245 125.197 119.914 0.062 0.000 2.255 120 V HA -0.263 3.846 4.120 -0.018 0.000 0.247 120 V C 2.539 178.682 176.094 0.082 0.000 1.051 120 V CA 1.891 64.235 62.300 0.074 0.000 1.018 120 V CB -0.576 31.279 31.823 0.054 0.000 0.641 120 V HN 0.718 nan 8.190 nan 0.000 0.445 121 K N -0.423 120.014 120.400 0.062 0.000 2.020 121 K HA -0.238 4.071 4.320 -0.018 0.000 0.212 121 K C 2.213 178.862 176.600 0.083 0.000 1.050 121 K CA 2.195 58.520 56.287 0.063 0.000 0.929 121 K CB -0.235 32.292 32.500 0.044 0.000 0.714 121 K HN 0.373 nan 8.250 nan 0.000 0.443 122 M N 0.043 119.687 119.600 0.073 0.000 2.229 122 M HA -0.127 4.342 4.480 -0.018 0.000 0.264 122 M C 2.072 178.424 176.300 0.088 0.000 1.063 122 M CA 1.613 56.957 55.300 0.073 0.000 1.114 122 M CB -0.195 32.438 32.600 0.055 0.000 1.387 122 M HN 0.222 nan 8.290 nan 0.000 0.420 123 T N 1.252 115.871 114.554 0.107 0.000 2.777 123 T HA -0.058 4.281 4.350 -0.018 0.000 0.266 123 T C 1.836 176.639 174.700 0.172 0.000 1.040 123 T CA 1.061 63.241 62.100 0.133 0.000 1.141 123 T CB -0.239 68.737 68.868 0.179 0.000 0.868 123 T HN 0.314 nan 8.240 nan 0.000 0.444 124 L N 0.589 121.942 121.223 0.217 0.000 2.056 124 L HA 0.022 4.351 4.340 -0.018 0.000 0.207 124 L C 3.020 180.094 176.870 0.339 0.000 1.078 124 L CA 1.289 56.343 54.840 0.356 0.000 0.749 124 L CB -0.985 41.250 42.059 0.293 0.000 0.901 124 L HN 0.348 nan 8.230 nan 0.000 0.433 125 G N -0.284 108.650 108.800 0.223 0.000 2.422 125 G HA2 -0.315 3.634 3.960 -0.018 0.000 0.218 125 G HA3 -0.315 3.634 3.960 -0.018 0.000 0.218 125 G C 1.647 176.627 174.900 0.134 0.000 1.146 125 G CA 0.841 46.064 45.100 0.205 0.000 0.769 125 G HN 0.257 nan 8.290 nan 0.000 0.547 126 M N 0.159 119.797 119.600 0.064 0.000 2.099 126 M HA -0.015 4.455 4.480 -0.018 0.000 0.262 126 M C 2.279 178.518 176.300 -0.103 0.000 1.067 126 M CA 1.378 56.665 55.300 -0.021 0.000 1.124 126 M CB -0.146 32.430 32.600 -0.040 0.000 1.353 126 M HN 0.093 nan 8.290 nan 0.000 0.410 127 I N -0.139 120.364 120.570 -0.112 0.000 2.286 127 I HA -0.323 3.837 4.170 -0.018 0.000 0.248 127 I C 2.337 178.178 176.117 -0.461 0.000 1.115 127 I CA 1.388 62.537 61.300 -0.252 0.000 1.392 127 I CB -1.779 36.134 38.000 -0.145 0.000 1.065 127 I HN 0.705 nan 8.210 nan 0.000 0.418 128 W N 2.498 123.461 121.300 -0.563 0.000 2.358 128 W HA -0.285 4.364 4.660 -0.018 0.000 0.303 128 W C 2.494 178.806 176.519 -0.344 0.000 1.208 128 W CA 2.361 59.349 57.345 -0.595 0.000 1.274 128 W CB -0.211 29.098 29.460 -0.252 0.000 1.138 128 W HN 0.325 nan 8.180 nan 0.000 0.515 129 T N -0.798 113.488 114.554 -0.446 0.000 2.833 129 T HA -0.232 4.108 4.350 -0.018 0.000 0.269 129 T C 1.850 176.303 174.700 -0.412 0.000 1.054 129 T CA 1.709 63.540 62.100 -0.448 0.000 1.135 129 T CB -0.807 67.954 68.868 -0.179 0.000 0.869 129 T HN 0.250 nan 8.240 nan 0.000 0.466 130 I N 0.386 120.766 120.570 -0.315 0.000 2.286 130 I HA 0.013 4.173 4.170 -0.018 0.000 0.245 130 I C 2.512 178.498 176.117 -0.220 0.000 1.104 130 I CA 1.037 62.286 61.300 -0.085 0.000 1.397 130 I CB -0.269 37.675 38.000 -0.094 0.000 1.072 130 I HN 0.213 nan 8.210 nan 0.000 0.417 131 I N 0.210 120.365 120.570 -0.693 0.000 2.179 131 I HA -0.307 3.853 4.170 -0.018 0.000 0.242 131 I C 2.515 178.170 176.117 -0.770 0.000 1.088 131 I CA 1.201 61.919 61.300 -0.970 0.000 1.357 131 I CB -0.285 36.946 38.000 -1.282 0.000 1.051 131 I HN 0.229 nan 8.210 nan 0.000 0.409 132 L N 1.088 121.650 121.223 -1.102 0.000 1.989 132 L HA -0.225 4.104 4.340 -0.018 0.000 0.211 132 L C 2.604 179.184 176.870 -0.483 0.000 1.071 132 L CA 1.916 56.225 54.840 -0.885 0.000 0.749 132 L CB -0.673 40.752 42.059 -1.056 0.000 0.890 132 L HN 0.078 nan 8.230 nan 0.000 0.431 133 R N -0.874 119.357 120.500 -0.448 0.000 2.066 133 R HA -0.124 4.206 4.340 -0.018 0.000 0.232 133 R C 1.965 177.975 176.300 -0.484 0.000 1.131 133 R CA 2.118 57.939 56.100 -0.466 0.000 0.955 133 R CB -0.796 29.149 30.300 -0.592 0.000 0.851 133 R HN 0.421 nan 8.270 nan 0.000 0.432 134 F N -1.076 118.774 119.950 -0.167 0.000 2.664 134 F HA 0.340 4.857 4.527 -0.016 0.000 0.296 134 F C 1.879 177.664 175.800 -0.024 0.000 1.125 134 F CA 0.611 58.570 58.000 -0.068 0.000 1.444 134 F CB 0.245 39.234 39.000 -0.017 0.000 1.114 134 F HN 0.200 nan 8.300 nan 0.000 0.576 135 A N -1.095 121.790 122.820 0.109 0.000 2.211 135 A HA 0.350 4.659 4.320 -0.018 0.000 0.208 135 A C 1.711 179.423 177.584 0.213 0.000 1.250 135 A CA 0.229 52.396 52.037 0.215 0.000 0.935 135 A CB -0.064 19.118 19.000 0.303 0.000 0.982 135 A HN 0.269 nan 8.150 nan 0.000 0.490 136 I N -1.502 119.050 120.570 -0.031 0.000 3.565 136 I HA -0.022 4.138 4.170 -0.018 0.000 0.287 136 I C 2.380 178.431 176.117 -0.110 0.000 1.193 136 I CA 0.645 61.891 61.300 -0.090 0.000 1.402 136 I CB -0.073 37.836 38.000 -0.152 0.000 1.284 136 I HN 0.392 nan 8.210 nan 0.000 0.454 137 Q N 1.406 121.123 119.800 -0.139 0.000 2.133 137 Q HA -0.278 4.051 4.340 -0.018 0.000 0.208 137 Q C 0.906 176.852 176.000 -0.092 0.000 0.991 137 Q CA 2.134 57.861 55.803 -0.128 0.000 0.867 137 Q CB 0.067 28.696 28.738 -0.180 0.000 0.911 137 Q HN 0.404 nan 8.270 nan 0.000 0.417 138 D N -0.049 120.310 120.400 -0.068 0.000 2.349 138 D HA 0.096 4.725 4.640 -0.018 0.000 0.224 138 D C -0.033 176.253 176.300 -0.023 0.000 1.029 138 D CA 0.279 54.260 54.000 -0.030 0.000 0.879 138 D CB 0.034 40.837 40.800 0.003 0.000 0.906 138 D HN 0.330 nan 8.370 nan 0.000 0.528 139 I N 1.321 121.831 120.570 -0.100 0.000 2.496 139 I HA 0.013 4.173 4.170 -0.018 0.000 0.285 139 I C 0.431 176.463 176.117 -0.141 0.000 1.080 139 I CA 0.045 61.198 61.300 -0.245 0.000 1.404 139 I CB 0.734 38.398 38.000 -0.560 0.000 1.403 139 I HN -0.152 nan 8.210 nan 0.000 0.539 140 S N 6.146 121.805 115.700 -0.070 0.000 2.575 140 S HA 0.767 5.227 4.470 -0.018 0.000 0.278 140 S C -0.798 173.846 174.600 0.074 0.000 1.139 140 S CA -0.748 57.456 58.200 0.007 0.000 0.954 140 S CB 1.797 65.014 63.200 0.027 0.000 1.054 140 S HN 0.531 nan 8.310 nan 0.000 0.483 141 V N -0.999 118.973 119.914 0.095 0.000 2.686 141 V HA 0.690 4.799 4.120 -0.018 0.000 0.306 141 V C -0.224 175.938 176.094 0.112 0.000 1.065 141 V CA -0.946 61.445 62.300 0.152 0.000 0.894 141 V CB 0.763 32.729 31.823 0.239 0.000 1.004 141 V HN 1.101 nan 8.190 nan 0.000 0.424 142 E N 2.999 123.260 120.200 0.102 0.000 2.199 142 E HA -0.267 4.073 4.350 -0.018 0.000 0.208 142 E C 0.639 177.274 176.600 0.059 0.000 1.310 142 E CA 0.929 57.373 56.400 0.074 0.000 0.709 142 E CB -1.017 28.726 29.700 0.070 0.000 1.127 142 E HN 1.439 nan 8.360 nan 0.000 0.354 143 E N -2.869 117.364 120.200 0.055 0.000 2.539 143 E HA -0.291 4.048 4.350 -0.018 0.000 0.253 143 E C -0.892 175.732 176.600 0.039 0.000 1.145 143 E CA 1.392 57.817 56.400 0.042 0.000 0.738 143 E CB -1.980 27.740 29.700 0.033 0.000 1.308 143 E HN 0.236 nan 8.360 nan 0.000 0.409 144 T N 0.786 115.369 114.554 0.048 0.000 2.824 144 T HA 0.563 4.902 4.350 -0.018 0.000 0.282 144 T C -0.350 174.374 174.700 0.039 0.000 0.993 144 T CA -0.039 62.089 62.100 0.047 0.000 0.967 144 T CB 1.815 70.720 68.868 0.062 0.000 0.960 144 T HN 0.431 nan 8.240 nan 0.000 0.441 145 S N 1.731 117.448 115.700 0.027 0.000 2.709 145 S HA 0.941 5.401 4.470 -0.018 0.000 0.302 145 S C 0.535 175.138 174.600 0.005 0.000 1.127 145 S CA -0.136 58.067 58.200 0.005 0.000 0.905 145 S CB 1.434 64.630 63.200 -0.006 0.000 1.151 145 S HN 1.675 nan 8.310 nan 0.000 0.510 146 A N 1.615 124.418 122.820 -0.028 0.000 5.479 146 A HA -0.279 4.030 4.320 -0.018 0.000 0.301 146 A C 1.389 178.983 177.584 0.017 0.000 1.961 146 A CA 1.599 53.619 52.037 -0.030 0.000 0.716 146 A CB -2.290 16.698 19.000 -0.020 0.000 1.266 146 A HN 1.017 nan 8.150 nan 0.000 0.372 147 K N -0.392 120.046 120.400 0.063 0.000 2.032 147 K HA -0.184 4.125 4.320 -0.018 0.000 0.209 147 K C 1.820 178.583 176.600 0.272 0.000 1.048 147 K CA 2.063 58.448 56.287 0.163 0.000 0.927 147 K CB -0.281 32.333 32.500 0.190 0.000 0.712 147 K HN 0.615 nan 8.250 nan 0.000 0.441 148 E N 0.075 120.385 120.200 0.185 0.000 2.153 148 E HA -0.120 4.219 4.350 -0.018 0.000 0.194 148 E C 2.032 178.722 176.600 0.150 0.000 0.988 148 E CA 1.255 57.752 56.400 0.163 0.000 0.811 148 E CB -0.495 29.267 29.700 0.104 0.000 0.746 148 E HN 0.469 nan 8.360 nan 0.000 0.466 149 G N 0.715 109.581 108.800 0.110 0.000 2.421 149 G HA2 -0.236 3.714 3.960 -0.018 0.000 0.216 149 G HA3 -0.236 3.714 3.960 -0.018 0.000 0.216 149 G C 1.501 176.480 174.900 0.131 0.000 1.171 149 G CA 0.752 45.903 45.100 0.085 0.000 0.775 149 G HN 0.255 nan 8.290 nan 0.000 0.543 150 L N 0.131 121.434 121.223 0.134 0.000 2.046 150 L HA 0.081 4.410 4.340 -0.018 0.000 0.208 150 L C 2.509 179.675 176.870 0.493 0.000 1.077 150 L CA 1.458 56.437 54.840 0.232 0.000 0.747 150 L CB -0.568 41.610 42.059 0.198 0.000 0.896 150 L HN 0.187 nan 8.230 nan 0.000 0.432 151 L N -1.007 120.495 121.223 0.464 0.000 2.017 151 L HA -0.169 4.160 4.340 -0.018 0.000 0.208 151 L C 2.325 179.290 176.870 0.158 0.000 1.073 151 L CA 1.839 56.782 54.840 0.171 0.000 0.745 151 L CB -0.876 41.154 42.059 -0.047 0.000 0.894 151 L HN 0.384 nan 8.230 nan 0.000 0.432 152 L N -1.318 120.009 121.223 0.174 0.000 2.046 152 L HA -0.215 4.114 4.340 -0.018 0.000 0.208 152 L C 2.256 179.250 176.870 0.207 0.000 1.077 152 L CA 2.029 56.954 54.840 0.142 0.000 0.747 152 L CB -1.046 41.091 42.059 0.130 0.000 0.896 152 L HN 0.568 nan 8.230 nan 0.000 0.432 153 W N -0.410 120.965 121.300 0.124 0.000 2.338 153 W HA -0.273 4.376 4.660 -0.018 0.000 0.304 153 W C 2.601 179.244 176.519 0.207 0.000 1.212 153 W CA 2.210 59.666 57.345 0.185 0.000 1.264 153 W CB -0.671 28.938 29.460 0.248 0.000 1.142 153 W HN 0.237 nan 8.180 nan 0.000 0.512 154 C N 0.266 119.787 119.300 0.369 0.000 2.429 154 C HA -0.222 4.228 4.460 -0.018 0.000 0.277 154 C C 2.614 177.581 174.990 -0.038 0.000 1.262 154 C CA 1.627 60.760 59.018 0.190 0.000 1.733 154 C CB -1.318 26.705 27.740 0.473 0.000 2.010 154 C HN 0.463 nan 8.230 nan 0.000 0.483 155 Q N -0.001 119.788 119.800 -0.019 0.000 2.084 155 Q HA -0.138 4.192 4.340 -0.018 0.000 0.202 155 Q C 2.520 178.463 176.000 -0.096 0.000 0.978 155 Q CA 1.116 56.871 55.803 -0.081 0.000 0.844 155 Q CB -0.186 28.517 28.738 -0.058 0.000 0.898 155 Q HN 0.555 nan 8.270 nan 0.000 0.426 156 R N 0.837 121.282 120.500 -0.091 0.000 2.081 156 R HA -0.052 4.277 4.340 -0.018 0.000 0.235 156 R C 2.000 178.196 176.300 -0.174 0.000 1.131 156 R CA 1.030 57.065 56.100 -0.108 0.000 0.960 156 R CB -0.316 29.938 30.300 -0.076 0.000 0.856 156 R HN 0.152 nan 8.270 nan 0.000 0.436 157 K N 0.094 120.315 120.400 -0.298 0.000 2.097 157 K HA -0.042 4.267 4.320 -0.018 0.000 0.205 157 K C 1.891 178.409 176.600 -0.137 0.000 1.050 157 K CA 1.813 57.907 56.287 -0.322 0.000 0.938 157 K CB -0.397 31.758 32.500 -0.574 0.000 0.718 157 K HN 0.403 nan 8.250 nan 0.000 0.442 158 T N -2.221 112.257 114.554 -0.126 0.000 3.060 158 T HA 0.282 4.621 4.350 -0.018 0.000 0.249 158 T C 1.936 176.671 174.700 0.058 0.000 1.079 158 T CA 0.540 62.613 62.100 -0.046 0.000 1.013 158 T CB 0.273 69.014 68.868 -0.212 0.000 0.975 158 T HN 0.051 nan 8.240 nan 0.000 0.518 159 A N 3.006 125.807 122.820 -0.031 0.000 1.948 159 A HA 0.046 4.355 4.320 -0.018 0.000 0.220 159 A C 0.340 177.882 177.584 -0.069 0.000 1.177 159 A CA 1.210 53.213 52.037 -0.056 0.000 0.636 159 A CB -1.710 17.244 19.000 -0.077 0.000 0.815 159 A HN 0.510 nan 8.150 nan 0.000 0.449 160 P HA -0.084 nan 4.420 nan 0.000 0.222 160 P C -0.464 176.585 177.300 -0.418 0.000 1.147 160 P CA 0.709 63.623 63.100 -0.311 0.000 0.790 160 P CB -0.116 31.298 31.700 -0.475 0.000 0.780 161 Y N -0.067 120.109 120.300 -0.206 0.000 2.452 161 Y HA 0.169 4.708 4.550 -0.018 0.000 0.348 161 Y C 1.642 177.472 175.900 -0.117 0.000 0.985 161 Y CA -0.322 57.650 58.100 -0.213 0.000 1.214 161 Y CB 0.236 38.491 38.460 -0.342 0.000 1.136 161 Y HN -0.196 nan 8.280 nan 0.000 0.523 162 K N 1.501 121.908 120.400 0.012 0.000 2.211 162 K HA -0.188 4.121 4.320 -0.018 0.000 0.204 162 K C 0.943 177.556 176.600 0.023 0.000 1.047 162 K CA 1.545 57.833 56.287 0.003 0.000 0.935 162 K CB -0.004 32.490 32.500 -0.010 0.000 0.728 162 K HN 0.671 nan 8.250 nan 0.000 0.452 163 N N -0.130 118.617 118.700 0.078 0.000 2.276 163 N HA 0.013 4.742 4.740 -0.018 0.000 0.212 163 N C -0.505 175.012 175.510 0.013 0.000 1.127 163 N CA -0.036 53.042 53.050 0.046 0.000 0.834 163 N CB 0.376 38.900 38.487 0.061 0.000 1.014 163 N HN -0.185 nan 8.380 nan 0.000 0.491 164 V N 0.867 120.778 119.914 -0.006 0.000 2.680 164 V HA 0.464 4.574 4.120 -0.018 0.000 0.309 164 V C -0.746 175.259 176.094 -0.148 0.000 1.052 164 V CA -0.947 61.290 62.300 -0.106 0.000 0.908 164 V CB 1.796 33.539 31.823 -0.132 0.000 1.001 164 V HN 0.292 nan 8.190 nan 0.000 0.431 165 N N 3.383 121.945 118.700 -0.229 0.000 2.751 165 N HA 0.280 5.010 4.740 -0.018 0.000 0.238 165 N C -1.226 174.093 175.510 -0.320 0.000 1.351 165 N CA -0.392 52.526 53.050 -0.219 0.000 0.751 165 N CB 0.458 38.852 38.487 -0.156 0.000 1.342 165 N HN 0.431 nan 8.380 nan 0.000 0.540 166 I N 2.472 122.806 120.570 -0.393 0.000 2.436 166 I HA 0.116 4.276 4.170 -0.018 0.000 0.289 166 I C 0.982 176.899 176.117 -0.333 0.000 1.083 166 I CA 0.599 61.592 61.300 -0.510 0.000 1.372 166 I CB 0.918 38.573 38.000 -0.575 0.000 1.408 166 I HN 0.594 nan 8.210 nan 0.000 0.516 167 Q N 4.527 124.132 119.800 -0.325 0.000 2.157 167 Q HA 0.149 4.478 4.340 -0.018 0.000 0.235 167 Q C -0.426 175.425 176.000 -0.248 0.000 0.803 167 Q CA -0.134 55.531 55.803 -0.230 0.000 0.967 167 Q CB 0.792 29.425 28.738 -0.175 0.000 1.150 167 Q HN 0.896 nan 8.270 nan 0.000 0.482 168 N N -1.995 116.506 118.700 -0.331 0.000 3.308 168 N HA 0.211 4.940 4.740 -0.018 0.000 0.276 168 N C -1.186 174.193 175.510 -0.218 0.000 1.533 168 N CA -0.767 52.080 53.050 -0.338 0.000 0.878 168 N CB -0.034 38.130 38.487 -0.538 0.000 1.566 168 N HN -0.168 nan 8.380 nan 0.000 0.546 169 F N 0.294 120.327 119.950 0.138 0.000 2.837 169 F HA 0.379 4.895 4.527 -0.018 0.000 0.298 169 F C 0.950 176.932 175.800 0.304 0.000 1.161 169 F CA -0.181 57.994 58.000 0.291 0.000 1.353 169 F CB -0.410 38.703 39.000 0.188 0.000 0.951 169 F HN 0.577 nan 8.300 nan 0.000 0.508 170 H N -1.247 118.094 119.070 0.452 0.000 5.287 170 H HA 0.233 4.778 4.556 -0.018 0.000 0.087 170 H C 2.046 177.556 175.328 0.303 0.000 1.311 170 H CA 0.364 56.609 56.048 0.330 0.000 0.349 170 H CB -0.632 29.250 29.762 0.199 0.000 1.660 170 H HN 0.101 nan 8.280 nan 0.000 0.106 171 I N 0.747 121.538 120.570 0.369 0.000 2.567 171 I HA -0.090 4.070 4.170 -0.018 0.000 0.257 171 I C 1.517 177.656 176.117 0.036 0.000 1.184 171 I CA 1.423 62.854 61.300 0.218 0.000 1.451 171 I CB -0.476 37.658 38.000 0.224 0.000 1.089 171 I HN 0.063 nan 8.210 nan 0.000 0.441 172 S N 0.415 116.040 115.700 -0.125 0.000 2.469 172 S HA -0.100 4.359 4.470 -0.018 0.000 0.238 172 S C 0.980 175.272 174.600 -0.513 0.000 0.998 172 S CA 1.387 59.365 58.200 -0.370 0.000 0.957 172 S CB -0.396 62.449 63.200 -0.593 0.000 0.764 172 S HN 0.739 nan 8.310 nan 0.000 0.514 173 W N 1.186 122.401 121.300 -0.143 0.000 3.127 173 W HA 0.396 5.046 4.660 -0.017 0.000 0.344 173 W C 1.802 178.278 176.519 -0.073 0.000 1.151 173 W CA -0.845 56.342 57.345 -0.264 0.000 1.765 173 W CB -0.001 29.237 29.460 -0.369 0.000 1.085 173 W HN 0.112 nan 8.180 nan 0.000 0.596 174 K N 1.562 122.073 120.400 0.184 0.000 2.063 174 K HA -0.227 4.083 4.320 -0.018 0.000 0.208 174 K C 1.360 178.044 176.600 0.141 0.000 1.048 174 K CA 2.209 58.612 56.287 0.194 0.000 0.928 174 K CB -0.160 32.429 32.500 0.150 0.000 0.713 174 K HN 0.164 nan 8.250 nan 0.000 0.442 175 D N -1.685 118.752 120.400 0.061 0.000 2.363 175 D HA 0.031 4.660 4.640 -0.018 0.000 0.226 175 D C 1.141 177.468 176.300 0.045 0.000 1.020 175 D CA 0.851 54.872 54.000 0.035 0.000 0.892 175 D CB 0.188 40.982 40.800 -0.009 0.000 0.900 175 D HN 0.420 nan 8.370 nan 0.000 0.531 176 G N 0.195 109.055 108.800 0.101 0.000 2.234 176 G HA2 -0.361 3.589 3.960 -0.018 0.000 0.260 176 G HA3 -0.361 3.589 3.960 -0.018 0.000 0.260 176 G C 1.055 176.020 174.900 0.109 0.000 0.987 176 G CA 0.461 45.665 45.100 0.172 0.000 0.625 176 G HN 0.418 nan 8.290 nan 0.000 0.532 177 L N 0.764 121.989 121.223 0.003 0.000 2.141 177 L HA 0.102 4.431 4.340 -0.018 0.000 0.209 177 L C 3.106 179.974 176.870 -0.004 0.000 1.094 177 L CA 1.581 56.420 54.840 -0.002 0.000 0.763 177 L CB -0.761 41.283 42.059 -0.025 0.000 0.908 177 L HN 0.359 nan 8.230 nan 0.000 0.437 178 G N 0.099 108.805 108.800 -0.158 0.000 2.446 178 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.217 178 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.217 178 G C 1.315 176.233 174.900 0.030 0.000 1.168 178 G CA 0.617 45.527 45.100 -0.317 0.000 0.771 178 G HN 0.170 nan 8.290 nan 0.000 0.551 179 F N 0.786 120.940 119.950 0.339 0.000 2.134 179 F HA -0.028 4.489 4.527 -0.016 0.000 0.299 179 F C 3.019 178.908 175.800 0.148 0.000 1.097 179 F CA 0.392 58.536 58.000 0.239 0.000 1.264 179 F CB -1.073 38.120 39.000 0.322 0.000 1.001 179 F HN 0.148 nan 8.300 nan 0.000 0.479 180 C N -0.078 119.421 119.300 0.331 0.000 2.425 180 C HA -0.110 4.339 4.460 -0.018 0.000 0.277 180 C C 3.128 178.240 174.990 0.203 0.000 1.280 180 C CA 0.954 60.132 59.018 0.268 0.000 1.744 180 C CB -1.585 26.268 27.740 0.189 0.000 1.989 180 C HN 0.512 nan 8.230 nan 0.000 0.491 181 A N 0.235 123.061 122.820 0.010 0.000 1.898 181 A HA -0.080 4.229 4.320 -0.018 0.000 0.216 181 A C 2.115 179.526 177.584 -0.288 0.000 1.181 181 A CA 1.326 53.028 52.037 -0.558 0.000 0.620 181 A CB -0.592 17.851 19.000 -0.928 0.000 0.819 181 A HN 0.602 nan 8.150 nan 0.000 0.442 182 L N -0.584 120.627 121.223 -0.020 0.000 2.042 182 L HA -0.212 4.117 4.340 -0.018 0.000 0.210 182 L C 2.491 179.554 176.870 0.320 0.000 1.076 182 L CA 1.408 56.336 54.840 0.148 0.000 0.749 182 L CB -0.502 41.692 42.059 0.224 0.000 0.893 182 L HN 0.407 nan 8.230 nan 0.000 0.432 183 I N -1.174 119.613 120.570 0.362 0.000 2.202 183 I HA -0.317 3.843 4.170 -0.018 0.000 0.242 183 I C 2.579 178.844 176.117 0.246 0.000 1.091 183 I CA 1.343 62.907 61.300 0.440 0.000 1.368 183 I CB -0.439 37.849 38.000 0.479 0.000 1.058 183 I HN 0.274 nan 8.210 nan 0.000 0.410 184 H N 1.008 120.144 119.070 0.110 0.000 2.387 184 H HA -0.209 4.336 4.556 -0.018 0.000 0.299 184 H C 2.240 177.580 175.328 0.020 0.000 1.099 184 H CA 1.669 57.763 56.048 0.076 0.000 1.315 184 H CB 0.051 29.874 29.762 0.102 0.000 1.380 184 H HN -0.024 nan 8.280 nan 0.000 0.513 185 R N -0.501 120.017 120.500 0.029 0.000 2.120 185 R HA -0.106 4.224 4.340 -0.018 0.000 0.234 185 R C 1.378 177.429 176.300 -0.416 0.000 1.123 185 R CA 2.029 58.043 56.100 -0.142 0.000 0.975 185 R CB -0.326 29.843 30.300 -0.219 0.000 0.866 185 R HN 0.582 nan 8.270 nan 0.000 0.446 186 H N -1.420 117.454 119.070 -0.327 0.000 2.516 186 H HA 0.362 4.908 4.556 -0.017 0.000 0.284 186 H C 0.010 175.178 175.328 -0.267 0.000 0.999 186 H CA 0.362 56.136 56.048 -0.457 0.000 1.303 186 H CB 0.620 29.629 29.762 -1.254 0.000 1.452 186 H HN -0.162 nan 8.280 nan 0.000 0.530 187 R N 1.356 121.810 120.500 -0.076 0.000 2.639 187 R HA 0.146 4.476 4.340 -0.018 0.000 0.273 187 R C -2.356 173.881 176.300 -0.106 0.000 1.732 187 R CA -1.378 54.706 56.100 -0.026 0.000 1.586 187 R CB 0.811 31.171 30.300 0.099 0.000 1.263 187 R HN 0.256 nan 8.270 nan 0.000 0.615 188 P HA -0.167 nan 4.420 nan 0.000 0.218 188 P C 0.510 177.747 177.300 -0.105 0.000 1.146 188 P CA 1.232 64.073 63.100 -0.431 0.000 0.813 188 P CB 0.517 31.939 31.700 -0.463 0.000 0.778 189 E N -0.488 119.677 120.200 -0.058 0.000 2.418 189 E HA -0.012 4.328 4.350 -0.018 0.000 0.197 189 E C 1.997 178.579 176.600 -0.030 0.000 1.026 189 E CA 0.334 56.723 56.400 -0.018 0.000 0.862 189 E CB -0.367 29.318 29.700 -0.025 0.000 0.799 189 E HN 0.329 nan 8.360 nan 0.000 0.518 190 L N 0.354 121.549 121.223 -0.047 0.000 2.418 190 L HA 0.137 4.466 4.340 -0.018 0.000 0.218 190 L C 0.794 177.679 176.870 0.025 0.000 1.125 190 L CA 0.501 55.279 54.840 -0.103 0.000 0.835 190 L CB 0.243 42.225 42.059 -0.129 0.000 0.953 190 L HN 0.039 nan 8.230 nan 0.000 0.454 191 I N -0.778 119.876 120.570 0.139 0.000 2.607 191 I HA 0.143 4.303 4.170 -0.018 0.000 0.290 191 I C -0.952 175.312 176.117 0.245 0.000 1.129 191 I CA -0.558 60.857 61.300 0.191 0.000 1.042 191 I CB 2.766 40.918 38.000 0.254 0.000 1.242 191 I HN -0.207 nan 8.210 nan 0.000 0.421 192 D N 5.264 125.747 120.400 0.139 0.000 2.517 192 D HA 0.031 4.660 4.640 -0.018 0.000 0.220 192 D C 0.781 177.117 176.300 0.060 0.000 1.158 192 D CA 0.057 54.127 54.000 0.116 0.000 0.992 192 D CB 0.338 41.175 40.800 0.061 0.000 1.058 192 D HN 0.448 nan 8.370 nan 0.000 0.516 193 Y N 2.415 122.684 120.300 -0.053 0.000 2.151 193 Y HA -0.207 4.332 4.550 -0.018 0.000 0.284 193 Y C 2.278 178.129 175.900 -0.082 0.000 1.166 193 Y CA 2.314 60.321 58.100 -0.155 0.000 1.163 193 Y CB -0.050 38.133 38.460 -0.461 0.000 0.974 193 Y HN 0.433 nan 8.280 nan 0.000 0.511 194 G N -0.591 108.227 108.800 0.030 0.000 2.498 194 G HA2 -0.202 3.748 3.960 -0.018 0.000 0.219 194 G HA3 -0.202 3.748 3.960 -0.018 0.000 0.219 194 G C 1.479 176.340 174.900 -0.065 0.000 1.119 194 G CA 0.611 45.712 45.100 0.002 0.000 0.766 194 G HN 0.366 nan 8.290 nan 0.000 0.552 195 K N -0.288 120.062 120.400 -0.082 0.000 2.374 195 K HA 0.254 4.564 4.320 -0.018 0.000 0.196 195 K C 0.190 176.718 176.600 -0.120 0.000 1.023 195 K CA -0.236 56.007 56.287 -0.074 0.000 1.103 195 K CB 0.365 32.844 32.500 -0.035 0.000 0.848 195 K HN 0.260 nan 8.250 nan 0.000 0.528 196 L N 2.224 123.313 121.223 -0.225 0.000 2.331 196 L HA 0.205 4.534 4.340 -0.018 0.000 0.278 196 L C 0.109 176.855 176.870 -0.207 0.000 1.106 196 L CA -0.250 54.436 54.840 -0.256 0.000 0.824 196 L CB 0.591 42.371 42.059 -0.465 0.000 1.142 196 L HN -0.062 nan 8.230 nan 0.000 0.443 197 R N 2.594 123.014 120.500 -0.134 0.000 2.387 197 R HA 0.214 4.543 4.340 -0.018 0.000 0.314 197 R C 0.545 176.795 176.300 -0.084 0.000 0.958 197 R CA -0.784 55.259 56.100 -0.096 0.000 0.846 197 R CB 2.120 32.382 30.300 -0.063 0.000 1.147 197 R HN 0.495 nan 8.270 nan 0.000 0.447 198 K N 1.979 122.335 120.400 -0.074 0.000 2.160 198 K HA -0.186 4.124 4.320 -0.018 0.000 0.206 198 K C 0.844 177.422 176.600 -0.037 0.000 1.047 198 K CA 2.002 58.256 56.287 -0.056 0.000 0.930 198 K CB 0.166 32.639 32.500 -0.045 0.000 0.720 198 K HN 0.665 nan 8.250 nan 0.000 0.450 199 D N -0.436 119.944 120.400 -0.033 0.000 2.352 199 D HA -0.117 4.513 4.640 -0.018 0.000 0.232 199 D C -0.112 176.177 176.300 -0.019 0.000 1.055 199 D CA 0.412 54.399 54.000 -0.021 0.000 0.891 199 D CB 0.092 40.881 40.800 -0.018 0.000 0.897 199 D HN 0.028 nan 8.370 nan 0.000 0.529 200 D N 0.978 121.362 120.400 -0.026 0.000 2.749 200 D HA 0.129 4.759 4.640 -0.018 0.000 0.338 200 D C -1.579 174.707 176.300 -0.023 0.000 1.236 200 D CA -2.013 51.975 54.000 -0.022 0.000 0.845 200 D CB 1.244 42.028 40.800 -0.027 0.000 1.080 200 D HN -0.068 nan 8.370 nan 0.000 0.497 201 P HA -0.134 nan 4.420 nan 0.000 0.218 201 P C 1.927 179.220 177.300 -0.011 0.000 1.149 201 P CA 0.418 63.516 63.100 -0.004 0.000 0.817 201 P CB 0.763 32.475 31.700 0.020 0.000 0.785 202 L N -0.626 120.594 121.223 -0.005 0.000 2.042 202 L HA -0.148 4.182 4.340 -0.018 0.000 0.210 202 L C 2.607 179.457 176.870 -0.033 0.000 1.076 202 L CA 1.973 56.808 54.840 -0.009 0.000 0.749 202 L CB -1.290 40.773 42.059 0.007 0.000 0.893 202 L HN 0.040 nan 8.230 nan 0.000 0.432 203 T N -0.716 113.821 114.554 -0.028 0.000 2.777 203 T HA -0.109 4.230 4.350 -0.018 0.000 0.266 203 T C 1.664 176.333 174.700 -0.052 0.000 1.040 203 T CA 1.222 63.304 62.100 -0.031 0.000 1.141 203 T CB -0.200 68.654 68.868 -0.024 0.000 0.868 203 T HN 0.319 nan 8.240 nan 0.000 0.444 204 N N 1.522 120.187 118.700 -0.058 0.000 2.069 204 N HA -0.015 4.715 4.740 -0.018 0.000 0.191 204 N C 1.911 177.358 175.510 -0.105 0.000 1.031 204 N CA 0.973 53.987 53.050 -0.059 0.000 0.852 204 N CB -0.647 37.813 38.487 -0.044 0.000 1.018 204 N HN 0.328 nan 8.380 nan 0.000 0.423 205 L N 1.062 122.172 121.223 -0.189 0.000 1.994 205 L HA -0.114 4.216 4.340 -0.018 0.000 0.208 205 L C 1.983 178.372 176.870 -0.802 0.000 1.071 205 L CA 0.982 55.479 54.840 -0.572 0.000 0.745 205 L CB -0.453 41.346 42.059 -0.433 0.000 0.892 205 L HN 0.143 nan 8.230 nan 0.000 0.431 206 N N -0.685 117.817 118.700 -0.329 0.000 2.166 206 N HA -0.142 4.587 4.740 -0.018 0.000 0.186 206 N C 1.808 177.303 175.510 -0.025 0.000 1.019 206 N CA 1.805 54.785 53.050 -0.117 0.000 0.856 206 N CB -0.340 38.142 38.487 -0.008 0.000 0.993 206 N HN 0.323 nan 8.380 nan 0.000 0.426 207 T N 1.242 115.778 114.554 -0.030 0.000 2.674 207 T HA -0.076 4.263 4.350 -0.018 0.000 0.265 207 T C 2.023 176.796 174.700 0.122 0.000 1.039 207 T CA 1.516 63.648 62.100 0.053 0.000 1.150 207 T CB -0.357 68.534 68.868 0.038 0.000 0.864 207 T HN 0.331 nan 8.240 nan 0.000 0.427 208 A N 1.432 124.311 122.820 0.098 0.000 1.877 208 A HA -0.037 4.273 4.320 -0.018 0.000 0.216 208 A C 2.009 179.861 177.584 0.447 0.000 1.186 208 A CA 1.444 53.645 52.037 0.273 0.000 0.620 208 A CB -0.977 18.212 19.000 0.314 0.000 0.822 208 A HN 0.415 nan 8.150 nan 0.000 0.443 209 F N 0.868 120.954 119.950 0.228 0.000 2.126 209 F HA -0.151 4.366 4.527 -0.018 0.000 0.299 209 F C 2.211 178.119 175.800 0.181 0.000 1.096 209 F CA 0.967 59.090 58.000 0.206 0.000 1.255 209 F CB -1.202 37.848 39.000 0.083 0.000 0.997 209 F HN 0.268 nan 8.300 nan 0.000 0.479 210 D N 0.049 120.650 120.400 0.334 0.000 2.117 210 D HA -0.106 4.523 4.640 -0.018 0.000 0.198 210 D C 2.564 179.019 176.300 0.258 0.000 0.982 210 D CA 1.061 55.204 54.000 0.238 0.000 0.828 210 D CB -0.333 40.576 40.800 0.181 0.000 0.967 210 D HN 0.100 nan 8.370 nan 0.000 0.464 211 V N 1.627 121.721 119.914 0.300 0.000 2.343 211 V HA -0.217 3.892 4.120 -0.018 0.000 0.247 211 V C 2.562 178.873 176.094 0.361 0.000 1.051 211 V CA 1.769 64.290 62.300 0.367 0.000 1.036 211 V CB -0.672 31.326 31.823 0.292 0.000 0.654 211 V HN 0.160 nan 8.190 nan 0.000 0.451 212 A N -0.636 122.383 122.820 0.333 0.000 1.972 212 A HA -0.256 4.053 4.320 -0.018 0.000 0.219 212 A C 2.286 179.929 177.584 0.098 0.000 1.169 212 A CA 1.961 54.125 52.037 0.212 0.000 0.635 212 A CB -0.412 18.738 19.000 0.250 0.000 0.810 212 A HN 0.644 nan 8.150 nan 0.000 0.446 213 E N -0.327 119.958 120.200 0.140 0.000 2.046 213 E HA -0.220 4.119 4.350 -0.018 0.000 0.190 213 E C 2.045 178.659 176.600 0.024 0.000 0.982 213 E CA 1.471 57.908 56.400 0.062 0.000 0.800 213 E CB -0.084 29.661 29.700 0.075 0.000 0.756 213 E HN 0.424 nan 8.360 nan 0.000 0.449 214 K N -0.101 120.329 120.400 0.050 0.000 2.001 214 K HA -0.148 4.161 4.320 -0.018 0.000 0.208 214 K C 1.723 178.225 176.600 -0.163 0.000 1.048 214 K CA 1.722 57.960 56.287 -0.082 0.000 0.932 214 K CB -0.480 31.946 32.500 -0.122 0.000 0.715 214 K HN 0.210 nan 8.250 nan 0.000 0.437 215 Y N -0.354 119.974 120.300 0.045 0.000 2.490 215 Y HA 0.221 4.763 4.550 -0.014 0.000 0.285 215 Y C 1.359 177.268 175.900 0.014 0.000 1.117 215 Y CA 0.463 58.591 58.100 0.046 0.000 1.262 215 Y CB 0.423 38.937 38.460 0.090 0.000 1.043 215 Y HN -0.060 nan 8.280 nan 0.000 0.553 216 L N -0.983 120.300 121.223 0.099 0.000 2.817 216 L HA 0.161 4.490 4.340 -0.018 0.000 0.248 216 L C -0.173 176.610 176.870 -0.145 0.000 1.133 216 L CA 0.073 54.878 54.840 -0.058 0.000 0.935 216 L CB 0.358 42.310 42.059 -0.178 0.000 1.266 216 L HN 0.035 nan 8.230 nan 0.000 0.535 217 D N 0.786 121.124 120.400 -0.103 0.000 3.041 217 D HA -0.168 4.461 4.640 -0.018 0.000 0.220 217 D C 0.030 176.228 176.300 -0.170 0.000 1.157 217 D CA 0.909 54.834 54.000 -0.125 0.000 0.876 217 D CB -1.351 39.372 40.800 -0.129 0.000 1.107 217 D HN 0.303 nan 8.370 nan 0.000 0.422 218 I N 1.953 122.407 120.570 -0.192 0.000 2.297 218 I HA 0.196 4.355 4.170 -0.018 0.000 0.291 218 I C -1.695 174.383 176.117 -0.064 0.000 1.033 218 I CA -1.719 59.448 61.300 -0.222 0.000 1.253 218 I CB 1.224 38.924 38.000 -0.501 0.000 1.396 218 I HN -0.276 nan 8.210 nan 0.000 0.476 219 P HA 0.005 nan 4.420 nan 0.000 0.269 219 P C -0.913 176.407 177.300 0.033 0.000 1.215 219 P CA -0.324 62.771 63.100 -0.007 0.000 0.780 219 P CB 0.601 32.281 31.700 -0.033 0.000 0.898 220 K N 3.022 123.399 120.400 -0.038 0.000 2.237 220 K HA 0.133 4.442 4.320 -0.018 0.000 0.283 220 K C 1.279 177.693 176.600 -0.309 0.000 1.080 220 K CA 0.211 56.381 56.287 -0.195 0.000 0.965 220 K CB -0.246 32.176 32.500 -0.130 0.000 1.098 220 K HN 0.470 nan 8.250 nan 0.000 0.434 221 M N 2.252 121.552 119.600 -0.501 0.000 2.541 221 M HA 0.072 4.541 4.480 -0.018 0.000 0.252 221 M C 0.095 176.071 176.300 -0.540 0.000 1.125 221 M CA 0.690 55.755 55.300 -0.392 0.000 1.091 221 M CB 0.180 32.673 32.600 -0.177 0.000 1.420 221 M HN 0.364 nan 8.290 nan 0.000 0.486 222 L N -0.377 120.305 121.223 -0.901 0.000 2.381 222 L HA 0.437 4.766 4.340 -0.018 0.000 0.268 222 L C -0.519 176.073 176.870 -0.464 0.000 0.997 222 L CA -0.867 53.558 54.840 -0.692 0.000 0.818 222 L CB 1.964 43.500 42.059 -0.872 0.000 1.310 222 L HN -0.101 nan 8.230 nan 0.000 0.416 223 D N 1.391 121.723 120.400 -0.114 0.000 2.317 223 D HA 0.300 4.929 4.640 -0.018 0.000 0.234 223 D C 0.656 177.098 176.300 0.237 0.000 1.112 223 D CA -0.079 53.955 54.000 0.057 0.000 0.840 223 D CB 2.292 43.114 40.800 0.038 0.000 1.078 223 D HN 0.679 nan 8.370 nan 0.000 0.486 224 A N 4.660 127.710 122.820 0.382 0.000 1.873 224 A HA -0.253 4.056 4.320 -0.018 0.000 0.218 224 A C 1.800 179.485 177.584 0.168 0.000 1.193 224 A CA 1.587 53.806 52.037 0.304 0.000 0.629 224 A CB -0.331 18.759 19.000 0.150 0.000 0.826 224 A HN 0.628 nan 8.150 nan 0.000 0.447 225 E N 0.468 120.742 120.200 0.123 0.000 2.110 225 E HA -0.134 4.206 4.350 -0.018 0.000 0.193 225 E C 1.535 178.187 176.600 0.086 0.000 0.988 225 E CA 1.340 57.790 56.400 0.084 0.000 0.804 225 E CB -0.302 29.436 29.700 0.062 0.000 0.745 225 E HN 0.600 nan 8.360 nan 0.000 0.458 226 D N -0.133 120.327 120.400 0.101 0.000 2.178 226 D HA -0.088 4.541 4.640 -0.018 0.000 0.202 226 D C 1.702 178.083 176.300 0.135 0.000 0.974 226 D CA 0.550 54.611 54.000 0.101 0.000 0.841 226 D CB 0.008 40.871 40.800 0.105 0.000 0.953 226 D HN 0.129 nan 8.370 nan 0.000 0.478 227 I N 0.661 121.333 120.570 0.170 0.000 2.252 227 I HA -0.153 4.006 4.170 -0.018 0.000 0.245 227 I C 2.402 178.610 176.117 0.152 0.000 1.102 227 I CA 0.595 62.015 61.300 0.201 0.000 1.385 227 I CB -0.886 37.281 38.000 0.279 0.000 1.064 227 I HN -0.093 nan 8.210 nan 0.000 0.414 228 V N 1.162 121.148 119.914 0.120 0.000 2.594 228 V HA -0.160 3.949 4.120 -0.018 0.000 0.253 228 V C 2.364 178.494 176.094 0.059 0.000 1.069 228 V CA 1.810 64.159 62.300 0.082 0.000 1.082 228 V CB -1.233 30.627 31.823 0.061 0.000 0.680 228 V HN 0.528 nan 8.190 nan 0.000 0.469 229 G N -1.358 107.473 108.800 0.051 0.000 2.920 229 G HA2 0.095 4.044 3.960 -0.018 0.000 0.208 229 G HA3 0.095 4.044 3.960 -0.018 0.000 0.208 229 G C 0.571 175.464 174.900 -0.013 0.000 1.159 229 G CA 0.935 46.042 45.100 0.012 0.000 0.784 229 G HN 0.475 nan 8.290 nan 0.000 0.535 230 T N -1.984 112.589 114.554 0.032 0.000 2.883 230 T HA 0.580 4.919 4.350 -0.018 0.000 0.296 230 T C -0.094 174.655 174.700 0.083 0.000 1.117 230 T CA 0.232 62.352 62.100 0.033 0.000 1.006 230 T CB 1.810 70.734 68.868 0.092 0.000 1.191 230 T HN 0.177 nan 8.240 nan 0.000 0.508 231 A N 2.215 125.083 122.820 0.080 0.000 2.603 231 A HA 0.459 4.768 4.320 -0.018 0.000 0.277 231 A C 0.756 178.403 177.584 0.105 0.000 1.158 231 A CA -0.222 51.870 52.037 0.090 0.000 0.962 231 A CB 0.088 19.123 19.000 0.058 0.000 1.189 231 A HN 0.588 nan 8.150 nan 0.000 0.552 232 R N 1.413 121.990 120.500 0.129 0.000 2.674 232 R HA 0.234 4.563 4.340 -0.018 0.000 0.270 232 R C -3.028 173.366 176.300 0.158 0.000 1.492 232 R CA -1.271 54.893 56.100 0.106 0.000 1.624 232 R CB 1.052 31.394 30.300 0.069 0.000 1.307 232 R HN 0.171 nan 8.270 nan 0.000 0.683 233 P HA 0.038 nan 4.420 nan 0.000 0.271 233 P C -0.698 176.646 177.300 0.073 0.000 1.216 233 P CA -0.080 63.114 63.100 0.157 0.000 0.776 233 P CB 0.917 32.756 31.700 0.231 0.000 0.881 234 D N 1.691 122.053 120.400 -0.062 0.000 2.472 234 D HA -0.059 4.570 4.640 -0.018 0.000 0.248 234 D C 1.279 177.560 176.300 -0.031 0.000 1.174 234 D CA 0.361 54.296 54.000 -0.109 0.000 0.883 234 D CB 0.511 41.172 40.800 -0.232 0.000 1.149 234 D HN 0.277 nan 8.370 nan 0.000 0.488 235 E N 2.666 122.859 120.200 -0.011 0.000 2.077 235 E HA -0.218 4.121 4.350 -0.018 0.000 0.193 235 E C 1.510 178.039 176.600 -0.119 0.000 0.989 235 E CA 1.015 57.444 56.400 0.049 0.000 0.800 235 E CB 0.135 29.891 29.700 0.094 0.000 0.746 235 E HN 0.512 nan 8.360 nan 0.000 0.452 236 K N 0.438 120.653 120.400 -0.309 0.000 2.097 236 K HA -0.073 4.236 4.320 -0.018 0.000 0.205 236 K C 2.139 178.668 176.600 -0.118 0.000 1.050 236 K CA 0.958 56.922 56.287 -0.537 0.000 0.938 236 K CB -0.052 31.893 32.500 -0.925 0.000 0.718 236 K HN 0.043 nan 8.250 nan 0.000 0.442 237 A N 1.410 124.170 122.820 -0.099 0.000 1.873 237 A HA -0.120 4.190 4.320 -0.018 0.000 0.215 237 A C 2.097 179.719 177.584 0.062 0.000 1.186 237 A CA 1.182 53.205 52.037 -0.022 0.000 0.616 237 A CB -0.505 18.412 19.000 -0.140 0.000 0.823 237 A HN 0.148 nan 8.150 nan 0.000 0.442 238 I N -0.808 119.796 120.570 0.056 0.000 2.252 238 I HA -0.286 3.873 4.170 -0.018 0.000 0.245 238 I C 2.719 178.866 176.117 0.051 0.000 1.102 238 I CA 1.435 62.803 61.300 0.114 0.000 1.385 238 I CB -0.332 37.751 38.000 0.139 0.000 1.064 238 I HN 0.351 nan 8.210 nan 0.000 0.414 239 M N -0.119 119.420 119.600 -0.102 0.000 2.117 239 M HA -0.184 4.285 4.480 -0.018 0.000 0.262 239 M C 2.354 178.647 176.300 -0.012 0.000 1.065 239 M CA 1.893 57.002 55.300 -0.319 0.000 1.114 239 M CB -0.623 31.701 32.600 -0.460 0.000 1.361 239 M HN 0.245 nan 8.290 nan 0.000 0.408 240 T N -0.353 114.286 114.554 0.141 0.000 2.652 240 T HA -0.217 4.123 4.350 -0.018 0.000 0.267 240 T C 1.556 176.434 174.700 0.297 0.000 1.039 240 T CA 1.531 63.739 62.100 0.179 0.000 1.153 240 T CB -0.525 68.485 68.868 0.235 0.000 0.863 240 T HN 0.339 nan 8.240 nan 0.000 0.428 241 Y N 1.766 122.165 120.300 0.166 0.000 2.128 241 Y HA -0.146 4.392 4.550 -0.019 0.000 0.284 241 Y C 2.384 178.513 175.900 0.382 0.000 1.154 241 Y CA 0.554 58.785 58.100 0.220 0.000 1.149 241 Y CB -0.790 37.724 38.460 0.089 0.000 0.976 241 Y HN -0.021 nan 8.280 nan 0.000 0.505 242 V N 0.127 120.201 119.914 0.266 0.000 2.490 242 V HA -0.287 3.823 4.120 -0.018 0.000 0.250 242 V C 2.595 178.881 176.094 0.319 0.000 1.061 242 V CA 2.006 64.449 62.300 0.237 0.000 1.064 242 V CB -1.164 30.720 31.823 0.102 0.000 0.670 242 V HN 0.640 nan 8.190 nan 0.000 0.461 243 S N -0.592 115.239 115.700 0.219 0.000 2.419 243 S HA -0.176 4.283 4.470 -0.018 0.000 0.233 243 S C 1.979 176.731 174.600 0.253 0.000 1.016 243 S CA 1.667 59.965 58.200 0.164 0.000 0.974 243 S CB -0.415 62.873 63.200 0.147 0.000 0.786 243 S HN 0.502 nan 8.310 nan 0.000 0.492 244 S N 0.828 116.702 115.700 0.290 0.000 2.428 244 S HA 0.196 4.655 4.470 -0.018 0.000 0.230 244 S C 1.200 175.767 174.600 -0.054 0.000 1.014 244 S CA 0.760 59.066 58.200 0.176 0.000 0.957 244 S CB -0.470 62.782 63.200 0.086 0.000 0.784 244 S HN 0.591 nan 8.310 nan 0.000 0.499 245 F N 0.213 120.124 119.950 -0.064 0.000 2.163 245 F HA 0.004 4.522 4.527 -0.015 0.000 0.297 245 F C 2.136 177.894 175.800 -0.071 0.000 1.094 245 F CA 0.769 58.732 58.000 -0.061 0.000 1.290 245 F CB -0.698 38.443 39.000 0.234 0.000 1.017 245 F HN 0.212 nan 8.300 nan 0.000 0.483 246 Y N 0.320 120.512 120.300 -0.179 0.000 2.128 246 Y HA -0.294 4.246 4.550 -0.017 0.000 0.284 246 Y C 2.749 178.351 175.900 -0.497 0.000 1.154 246 Y CA 2.026 59.613 58.100 -0.856 0.000 1.149 246 Y CB -0.715 37.081 38.460 -1.106 0.000 0.976 246 Y HN 0.060 nan 8.280 nan 0.000 0.505 247 H N -0.642 118.327 119.070 -0.169 0.000 2.428 247 H HA 0.040 4.586 4.556 -0.017 0.000 0.296 247 H C 2.290 177.475 175.328 -0.237 0.000 1.062 247 H CA 1.058 57.001 56.048 -0.175 0.000 1.350 247 H CB -0.536 29.245 29.762 0.031 0.000 1.403 247 H HN 0.520 nan 8.280 nan 0.000 0.533 248 A N 0.397 123.082 122.820 -0.224 0.000 1.929 248 A HA -0.077 4.232 4.320 -0.018 0.000 0.216 248 A C 1.803 179.161 177.584 -0.377 0.000 1.176 248 A CA 1.021 52.825 52.037 -0.388 0.000 0.628 248 A CB -0.462 18.125 19.000 -0.688 0.000 0.816 248 A HN 0.162 nan 8.150 nan 0.000 0.444 249 F N 0.245 120.101 119.950 -0.157 0.000 2.437 249 F HA 0.014 4.531 4.527 -0.016 0.000 0.288 249 F C 2.840 178.577 175.800 -0.105 0.000 1.085 249 F CA 0.741 58.656 58.000 -0.142 0.000 1.430 249 F CB -0.617 38.172 39.000 -0.351 0.000 1.120 249 F HN 0.307 nan 8.300 nan 0.000 0.556 250 S N -0.104 115.520 115.700 -0.126 0.000 2.345 250 S HA 0.106 4.565 4.470 -0.018 0.000 0.220 250 S C 2.009 176.549 174.600 -0.100 0.000 1.031 250 S CA 1.040 59.107 58.200 -0.221 0.000 0.996 250 S CB -1.014 61.680 63.200 -0.844 0.000 0.882 250 S HN 0.614 nan 8.310 nan 0.000 0.445 251 G N 0.762 109.496 108.800 -0.110 0.000 2.137 251 G HA2 -0.105 3.844 3.960 -0.018 0.000 0.237 251 G HA3 -0.105 3.844 3.960 -0.018 0.000 0.237 251 G C 0.788 175.664 174.900 -0.040 0.000 1.002 251 G CA 0.466 45.539 45.100 -0.045 0.000 0.702 251 G HN 1.207 nan 8.290 nan 0.000 0.515 252 A N -1.258 121.529 122.820 -0.055 0.000 1.897 252 A HA 0.307 4.616 4.320 -0.018 0.000 0.215 252 A C 1.448 179.057 177.584 0.042 0.000 1.181 252 A CA 1.918 53.962 52.037 0.011 0.000 0.620 252 A CB 0.099 19.125 19.000 0.044 0.000 0.821 252 A HN 0.506 nan 8.150 nan 0.000 0.443 253 Q N -0.331 119.514 119.800 0.075 0.000 2.394 253 Q HA 0.204 4.533 4.340 -0.018 0.000 0.261 253 Q C 0.183 176.129 176.000 -0.089 0.000 1.023 253 Q CA -0.178 55.628 55.803 0.005 0.000 0.720 253 Q CB 1.496 30.291 28.738 0.096 0.000 1.241 253 Q HN 0.704 nan 8.270 nan 0.000 0.483 254 E N 3.250 123.313 120.200 -0.229 0.000 2.114 254 E HA -0.198 4.141 4.350 -0.018 0.000 0.199 254 E C 0.581 177.109 176.600 -0.120 0.000 1.008 254 E CA 1.536 57.793 56.400 -0.238 0.000 0.810 254 E CB 0.069 29.543 29.700 -0.377 0.000 0.739 254 E HN 0.658 nan 8.360 nan 0.000 0.456 255 F N -0.162 119.763 119.950 -0.042 0.000 2.365 255 F HA -0.125 4.390 4.527 -0.020 0.000 0.300 255 F C 1.800 177.526 175.800 -0.123 0.000 1.090 255 F CA -0.267 57.689 58.000 -0.074 0.000 1.408 255 F CB 0.193 39.150 39.000 -0.072 0.000 1.060 255 F HN 0.132 nan 8.300 nan 0.000 0.534 256 L N 0.274 121.490 121.223 -0.012 0.000 2.592 256 L HA 0.116 4.446 4.340 -0.018 0.000 0.227 256 L C 0.499 177.377 176.870 0.012 0.000 1.127 256 L CA 0.659 55.405 54.840 -0.157 0.000 0.884 256 L CB -1.081 40.552 42.059 -0.711 0.000 1.065 256 L HN 0.102 nan 8.230 nan 0.000 0.457 257 E N 2.036 122.253 120.200 0.029 0.000 2.373 257 E HA 0.111 4.451 4.350 -0.018 0.000 0.267 257 E C -1.988 174.588 176.600 -0.040 0.000 1.032 257 E CA -1.727 54.674 56.400 0.003 0.000 0.889 257 E CB 0.462 30.149 29.700 -0.022 0.000 0.984 257 E HN 0.069 nan 8.360 nan 0.000 0.425 258 P HA -0.014 nan 4.420 nan 0.000 0.269 258 P C -0.110 177.071 177.300 -0.198 0.000 1.209 258 P CA -0.072 62.871 63.100 -0.261 0.000 0.776 258 P CB 0.766 32.306 31.700 -0.266 0.000 0.876 259 G N 0.000 108.659 108.800 -0.235 0.000 5.446 259 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 259 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 259 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925